2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid

C25H31N3O5 — CID 77473248

IUPAC2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C25H31N3O5/c1-3-4-15-20(25(32)33)27-22(29)17(2)26-24(31)21(16-18-11-7-5-8-12-18)28-23(30)19-13-9-6-10-14-19/h5-14,17,20-21H,3-4,15-16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)
InChIKeyKSHRWUGDGRDSHT-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.29
Rot. Bonds12

About 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid

2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid (PubChem CID 77473248) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
PubChem CID77473248
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C25H31N3O5/c1-3-4-15-20(25(32)33)27-22(29)17(2)26-24(31)21(16-18-11-7-5-8-12-18)28-23(30)19-13-9-6-10-14-19/h5-14,17,20-21H,3-4,15-16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)
InChIKeyKSHRWUGDGRDSHT-UHFFFAOYSA-N
XLogP2.29
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10180447
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 120615307
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-[4-(propylamino)phenyl]propanoic acid
CID 174508075
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
4-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56646444
N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 56646653
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid?
The IUPAC name of 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid (CID 77473248) is 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid?
The canonical SMILES for 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid is CCCCC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid?
The InChIKey is KSHRWUGDGRDSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-4-15-20(25(32)33)27-22(29)17(2)26-24(31)21(16-18-11-7-5-8-12-18)28-23(30)19-13-9-6-10-14-19/h5-14,17,20-21H,3-4,15-16H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33).
What are the key properties of 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid?
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.29, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 77473248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).